ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate

C17H14F6N2O4 — CID 3775896

IUPACethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F6N2O4/c1-2-28-14(27)15(17(21,22)23,25-13(26)12-8-5-9-29-12)24-11-7-4-3-6-10(11)16(18,19)20/h3-9,24H,2H2,1H3,(H,25,26)
InChIKeyYWJSOECTGNJITK-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.96
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate

ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate (PubChem CID 3775896) has the molecular formula C17H14F6N2O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate
PubChem CID3775896
Molecular FormulaC17H14F6N2O4
Molecular Weight424.30 g/mol
Exact Mass424.09
IUPAC Nameethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F6N2O4/c1-2-28-14(27)15(17(21,22)23,25-13(26)12-8-5-9-29-12)24-11-7-4-3-6-10(11)16(18,19)20/h3-9,24H,2H2,1H3,(H,25,26)
InChIKeyYWJSOECTGNJITK-UHFFFAOYSA-N
XLogP3.96
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Furan-2-carbonyl)-amino]-benzoic acid
CID 722854
N-(4-methylphenyl)furan-2-carboxamide
CID 785196
(E)-N-(2-methyl-4-(o-tolyldiazenyl)phenyl)furan-2-carboxamide
CID 2827423
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409083
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118409145
Methyl 2-(furan-2-carbonylamino)benzoate
CID 310138
N-(2-methylphenyl)-2-furamide
CID 2246088
N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 306227
N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 795907
N-{3-[(3-acetylphenyl)carbamoyl]phenyl}furan-2-carboxamide
CID 894360
N-(2-methyl-4-{[(3-methylphenoxy)acetyl]amino}phenyl)furan-2-carboxamide
CID 1141329
N-{3-[(2-methylphenyl)carbamoyl]phenyl}furan-2-carboxamide
CID 1262944

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate (CID 3775896) is ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(NC(=O)c1ccco1)(Nc1ccccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate?
The InChIKey is YWJSOECTGNJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O4/c1-2-28-14(27)15(17(21,22)23,25-13(26)12-8-5-9-29-12)24-11-7-4-3-6-10(11)16(18,19)20/h3-9,24H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate?
ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate has a molecular weight of 424.30 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[2-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 3775896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).